COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS

Abstract

We present COSMO-CAMPD, a framework for integrated design of molecules and processes based on COSMO-RS.

Functional Modeling View on Product and Process Engineering in Design and Operations

“…5,81 With further developments in predictive property modelling capabilities, e.g. 100 it becomes possible to design novel molecules and chemical products for specific intended purposes with limited need for experimental data except within catalyst design where directed evolution is expected to enable application of functional thinking. These developments suggest that it will be possible to further the applications of functional modelling for the intended purpose of the object under investigation and thereby improve the ability to obtain designs which are among the best available wrt.…”

Integrating superstructure‐based design of molecules, processes, and flowsheets

“…The working fluid candidates are subsequently assessed in individual process optimizations for three ORC process flowsheets with optional regeneration and turbine bleeding. Scheffczyk et al integrated the selection of optimal flowsheet configurations into their framework for the integrated solvent and process design . Computationally efficient pinch‐based process models enable an enumerative assessment of four flowsheet configurations directly within the integrated design.…”

“…14 The discrete molecular structure makes the integrated design problem a challenging mixedinteger nonlinear programming (MINLP) problem (for a recent review see Papadopoulos et al 1 ). In literature, frameworks for integrated design based on CAMD have been developed, for example, for the design of working fluids for ORCs, [15][16][17][18][19][20][21][22][23] refrigerants for heat pumps, 24,25 mixtures, 25,26 solvents for absorption processes, [27][28][29][30][31][32][33] extraction processes, 34,35 or reactions. 36 Methods for the integrated design of processes and molecules usually consider a fixed predefined process flowsheet configuration.…”

“…Scheffczyk et al 38,39 integrated the selection of optimal flowsheet configurations into their framework for the integrated solvent and process design. 35 Computationally efficient pinch-based process models enable an enumerative assessment of four flowsheet configurations directly within the integrated design. However, an enumerative assessment of flowsheet configurations is often time-consuming and limits the integrated design to a small set of preselected flowsheet configurations which might be suboptimal.…”

Systematic Selection of Green Solvents and Process Optimization for the Hydroformylation of Long-Chain Olefines

“…This, coupled with the simplified process models, allowed them to evaluate thousands of possible solvents and to identify the best candidates that minimize energy demand. This framework was applied to find novel solvents for the use in several extraction-distillation processes [21,22] and adsorption solvents in an integrated CO 2 capture and utilization process producing CO [23]. The latter was expanded by Fleitmann et al [24] to the initial adsorption of the CO 2 from a natural gas stream.…”